N-[4-(3-fluorophenyl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 631339
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)Cc1cn(nc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1cnn(c1)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O/c1-26-14-16(13-24-26)15-27-11-3-6-21(27)22(28)25-20-9-7-17(8-10-20)18-4-2-5-19(23)12-18/h2,4-5,7-10,12-14,21H,3,6,11,15H2,1H3,(H,25,28)
• InChIKey: QKAISAKHKNYGPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.306204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2008805
• LogD (pH = 7.4): 3.5305579
• Log P: 3.662469
• 摩尔折射率: 120.5049 cm^3
• 极化性: 42.125805 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.72
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5